N-(3-(Thiophene-2-carboxamido)benzyl)-3-benzyloxy-5-nitrobenzothiophene-2-carboxamide

ID: ALA4789655

Chembl Id: CHEMBL4789655

PubChem CID: 162669695

Max Phase: Preclinical

Molecular Formula: C28H21N3O5S2

Molecular Weight: 543.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(CNC(=O)c2sc3ccc([N+](=O)[O-])cc3c2OCc2ccccc2)c1)c1cccs1

Standard InChI:  InChI=1S/C28H21N3O5S2/c32-27(24-10-5-13-37-24)30-20-9-4-8-19(14-20)16-29-28(33)26-25(36-17-18-6-2-1-3-7-18)22-15-21(31(34)35)11-12-23(22)38-26/h1-15H,16-17H2,(H,29,33)(H,30,32)

Standard InChI Key:  RQTYYSYRTVIKHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789655

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 543.63

Molecular Weight (Monoisotopic): 543.0923

AlogP: 6.63

#Rotatable Bonds: 9

Polar Surface Area: 110.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.78

CX Basic pKa: ┄

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -1.93

References

1. Wang Z,Liu Y,Zhang J,Ullah S,Kang N,Zhao Y,Zhou H.  (2020)  Benzothiophene-2-carboxamide derivatives as SENPs inhibitors with selectivity within SENPs family.,  204  [PMID:32717481] [10.1016/j.ejmech.2020.112553]

Source

Source(1):

• Scientific Literature